Compound Detail
CHEMBL4845682
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Basic Information
| ChEMBL ID | CHEMBL4845682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFJMYPNXBQJJAE-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
5.25
ALogP
7
HBA
1
HBD
83.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.37 | 7.325 | 43.0 | 4 |
| CHO CHEMBL613853 | IC50 | 4.91 | 4.91 | 12400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 43.0 | nM | 7.37 | Antiplasmodial activity against chloroquine-sensitive synchronized Plasmodium fa... | 34413963 |
| Plasmodium falciparum | IC50 | = | 43.0 | nM | 7.37 | Antiplasmodial activity against chloroquine sensitive Plasmodium falciparum NF54... | 36507890 |
| Plasmodium falciparum | IC50 | = | 52.0 | nM | 7.28 | Antiplasmodial activity against multi drug resistant synchronized Plasmodium fal... | 34413963 |
| Plasmodium falciparum | IC50 | = | 52.0 | nM | 7.28 | Antiplasmodial activity against multidrug resistant Plasmodium falciparum K1 inc... | 36507890 |
| CHO | IC50 | = | 12400.0 | nM | 4.91 | Cytotoxicity against CHO cells measured after 48 hrs by MTT assay | 36507890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34413963 | 10.1021/acsmedchemlett.1c00328 | ADMET | 3 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | Plasmodium falciparum | 3 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | Plasmodium falciparum | 2 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | No relevant target | 1 |
| 34413963 | 10.1021/acsmedchemlett.1c00328 | Unchecked | 1 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | No relevant target | 1 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | CHO | 1 |
| 36507890 | 10.1021/acs.jmedchem.2c01516 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine